General Characteristics
| NatID | 1552 |
| Common Name | NatID_1552 |
| Molecular Formula | C5H3ClO2 |
| Chemical Class | Furans > Furoic acid and derivatives |
| Molecular Weight | 129.982 g/mol |
| Other names | 527-69-5 |
Representations
| Smiles | O=C(Cl)c1ccco1 |
| Inchi | InChI=1S/C5H3ClO2/c6-5(7)4-2-1-3-8-4/h1-3H |
| Inchi Key | OFTKFKYVSBNYEC-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.66 |
| TPSA | 30.21 |
| HBD | 0 |
| HBA | 2 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 1 |
| Heavy Atoms | 8 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 1 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10232 | Monteverdia spinosa | No | Low | Gutiérrez-Nicolás, F., Oberti, J. C., Ravelo, Á. G., & Estévez-Braun, A. (2014). β-Agarofurans and Sesquiterpene Pyridine Alkaloids from Maytenus spinosa. Journal of Natural Products, 77(8), 1853–1863. https://doi.org/10.1021/np500317t |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||